A1L7F
Summary
| Name: | 5-(4-hydroxyphenyl)-1,4-bis(oxidanyl)-3-[(2~{E},4~{E},6~{Z},8~{E},10~{R},12~{R})-2,8,10,12-tetramethyltetradeca-2,4,6,8-tetraenoyl]pyridin-2-one |
| Synonyms: | Fumosorinone |
| Formula: | C29 H35 N O5 |
| Formal charge: | 0 |
| Formula weight: | 477.592 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-(4-hydroxyphenyl)-1,4-bis(oxidanyl)-3-[(2~{E},4~{E},6~{Z},8~{E},10~{R},12~{R})-2,8,10,12-tetramethyltetradeca-2,4,6,8-tetraenoyl]pyridin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H35NO5/c1-6-19(2)16-21(4)17-20(3)10-8-7-9-11-22(5)27(32)26-28(33)25(18-30(35)29(26)34)23-12-14-24(31)15-13-23/h7-15,17-19,21,31,33,35H,6,16H2,1-5H3/b9-7+,10-8-,20-17+,22-11+/t19-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | HFLOCDQLXUNJMN-ADOWBYJWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C/C=C/C=C(C)/C(=O)C1=C(O)C(=CN(O)C1=O)c2ccc(O)cc2 |
| SMILES | CACTVS | 3.385 | CC[CH](C)C[CH](C)C=C(C)C=CC=CC=C(C)C(=O)C1=C(O)C(=CN(O)C1=O)c2ccc(O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C\C=C\C=C(/C)\C(=O)C1=C(C(=CN(C1=O)O)c2ccc(cc2)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)CC(C)C=C(C)C=CC=CC=C(C)C(=O)C1=C(C(=CN(C1=O)O)c2ccc(cc2)O)O |
